GENERAL INFO

Title: 000128099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1034.37668219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3581 2.0664 1.4441 2.8635

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5365 -139.5760 -126.7775 12.2786 -10.5431 -0.3306

JOB |

Energies

Energy Value Units
SCF Done: -1034.37656556 Eh
Zero-point correction 0.403349 Eh
Thermal correction to Energy 0.427568 Eh
Thermal correction to Enthalpy 0.428512 Eh
Thermal correction to Gibbs Free Energy 0.344486 Eh
Sum of electronic and zero-point Energies -1033.973217 Eh
Sum of electronic and thermal Energies -1033.948998 Eh
Sum of electronic and thermal Enthalpies -1033.948054 Eh
Sum of electronic and thermal Free Energies -1034.032080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2787 1.7570 1.8647 2.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0891 -140.6061 -127.7483 12.9847 -7.4727 -2.8836

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